subject:"\[SIESTA\-L\] << problem with electrodes >>"

Re: [SIESTA-L] << problem with electrodes >>

2016-10-24 Por tôpico I. Camps

Thank you very much Nick. I changed the positions of the carboxyl atoms, below the first 24 atoms (corresponding to the electrodes) and the calculation runs without errors. []'s, Camps On Mon, Oct 24, 2016 at 4:59 AM, Nick Papior wrote: > The short answer is that

Re: [SIESTA-L] << problem with electrodes >>

2016-10-24 Por tôpico Nick Papior

The short answer is that transiesta requires a strict input sequence of atoms. In pre-4.1 versions transiesta requires the first atoms to be left-buffer+left-electrodes, and the last atoms to be right-electrode+right-buffer atoms. In 4.1 and beyond, this restriction has been lifted while it still